5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

• ChemBase ID: 201304
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: C1(C2C(C(C(C2)C1)(C)C)C)(C#CC(OOC(CC)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CCC(OOC(C#CC1(OC(=O)C(=C)C)CC2CC1C(C2(C)C)C)(C)C)(C)C
• InChI: InChI=1S/C24H38O4/c1-11-21(5,6)27-28-22(7,8)12-13-24(26-20(25)16(2)3)15-18-14-19(24)17(4)23(18,9)10/h17-19H,2,11,14-15H2,1,3-10H3
• InChIKey: GAFQCQFVIRUOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

Database IDs

• PubChem SID: 164257214
• PubChem CID: 3765391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.533219
• LogD (pH = 7.4): 6.533219
• Log P: 6.533219
• Molar Refractivity: 111.5855 cm^3
• Polarizability: 44.283333 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds